1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea

C14H18N4O2S2 — CID 154756033

IUPAC1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCSc1nsc(NC(=O)NCC(O)c2cc(C)cc(C)c2)n1
InChIInChI=1S/C14H18N4O2S2/c1-8-4-9(2)6-10(5-8)11(19)7-15-12(20)16-13-17-14(21-3)18-22-13/h4-6,11,19H,7H2,1-3H3,(H2,15,16,17,18,20)
InChIKeyIYGRNIDRQPQSQA-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.73
Rot. Bonds5

About 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea

1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 154756033) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID154756033
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCSc1nsc(NC(=O)NCC(O)c2cc(C)cc(C)c2)n1
InChIInChI=1S/C14H18N4O2S2/c1-8-4-9(2)6-10(5-8)11(19)7-15-12(20)16-13-17-14(21-3)18-22-13/h4-6,11,19H,7H2,1-3H3,(H2,15,16,17,18,20)
InChIKeyIYGRNIDRQPQSQA-UHFFFAOYSA-N
XLogP2.73
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide
CID 130671631
1-(4-fluorophenyl)-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 3765876
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[4-[(R)-methylsulfinyl]phenyl]urea
CID 129359261
1-[(3S)-hex-5-en-3-yl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 125140786
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 124855445
1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
CID 124731247
3,4-dichloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2994551
1-(2,2-difluoroethyl)-1-methyl-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 71968790
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(2-pyrazol-1-ylethyl)urea
CID 124855579
3-fluoro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)benzamide
CID 894653
1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea
CID 124846701
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 111119318

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 154756033) is 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea is CSc1nsc(NC(=O)NCC(O)c2cc(C)cc(C)c2)n1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is IYGRNIDRQPQSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-8-4-9(2)6-10(5-8)11(19)7-15-12(20)16-13-17-14(21-3)18-22-13/h4-6,11,19H,7H2,1-3H3,(H2,15,16,17,18,20).
What are the key properties of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 338.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 154756033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).